Noncovalent and Covalent O-H···O Interactions in PPhO Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods.

PPhO.hemihydrate polymorphs and 11 assorted PPhO cocrystals collectively constitute a reliable stock to pursue a systematic analysis aiming to investigate the impacts of some vital issues on the TPPO.H-bond donor aggregates.

An account of noncovalent interactions in homoleptic palladium(II) and platinum(II) complexes within the DFT framework: A correlation between geometries, energy components of symmetry-adapted perturbation theory and NCI descriptors.

The present work addresses the underlying nature of weak noncovalent interactions (NCIs) in the self-assembled dimers of two square planar palladium(II) and platinum(II) complexes [Pd(Hida)] () and [Pt(Hida)] () (Hida = monoprotonated iminodiacetate) within the framework of density functional theory (DFT) in gas phase. Initial geometries of the dimers in different spatial orientations were extracted from the X-ray crystal structures, reported earlier, and optimized with three dispersion-corrected functionals that are frequently used to explore NCIs. The BP86-D3, M062X-D3 and B97X-D3 functionals have been used to test their performances over the present systems.